CID 121553718

1909308-76-4

Structural Information

Molecular Formula
C12H20N2O3
SMILES
CCOCN1C(=C(C(=N1)C)CC(C)C(=O)O)C
InChI
InChI=1S/C12H20N2O3/c1-5-17-7-14-10(4)11(9(3)13-14)6-8(2)12(15)16/h8H,5-7H2,1-4H3,(H,15,16)
InChIKey
RMDKLJYORYQNMI-UHFFFAOYSA-N
Compound name
3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.1474 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.154676 155.9
[M+Na]+ 263.136618 163.9
[M-H]- 239.140124 155.9
[M+NH4]+ 258.181223 172.5
[M+K]+ 279.110558 162.3
[M+H-H2O]+ 223.144660 149.1
[M+HCOO]- 285.145601 174.9
[M+CH3COO]- 299.161251 193.6
[M+Na-2H]- 261.122066 155.2
[M]+ 240.14685142 160.3
[M]- 240.14794858 160.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.